Table 4 Comparison of calculated ionization energies and singlet-triplet excitation energies (evaluated at HF level, including COSMO hydration) and CIS energies (all energies in eV)
Molecule | Ionization energy | S→T excitation energy | ΔE CIS cosmo |
|---|---|---|---|
SH- | 7.8 | 4.4 | 5.6 |
SH-··· 6H2O | 4.6 | 4.3 | 5.8 |
S42- | 4.5 | 2.9 | 3.6 |
S42-···4H2O | 3.1 | 2.0 | 3.8 |